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ID: ALA4113800
Max Phase: Preclinical
Molecular Formula: C17H16F4N2O2S
Molecular Weight: 388.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N[C@@H]1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
Standard InChI: InChI=1S/C17H16F4N2O2S/c1-26(24,25)23-16-4-2-3-11-13(8-22-9-14(11)16)12-6-5-10(7-15(12)18)17(19,20)21/h5-9,16,23H,2-4H2,1H3/t16-/m1/s1
Standard InChI Key: ARZLMRPAMZHXBV-MRXNPFEDSA-N
Associated Targets(Human)
Cytochrome P450 11B1 1750 Activities
Cytochrome P450 11B2 2325 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 388.39 | Molecular Weight (Monoisotopic): 388.0869 | AlogP: 3.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.62 | CX Basic pKa: 5.00 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -0.95 |
References
| 1. (2015) Phenyl-tetrahydroisoquinoline derivatives, |
Source
Source(1):